Strained graphene: tight-binding and density functional calculations
By R. Ribeiro, Vitor M. Pereira, N. M. R. Peres, R. P, Briddon, A. C. Castro Neto. 2009
181 citations recorded by the source corpus.
We determine the band structure of graphene under strain using density functional calculations. The ab initio band structure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of strained graphene. It is found that the hopping parameters may increase or decrease upon increasing strain, depending on the orientation of the applied stress. The fitted values are compared with an available parameterization for the dependence of the orbital overlap on the distance separating the two carbon atoms. It is also found that strain does not induce a gap in graphene, at least for deformations up to 10%.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/1d8b709548e307629bb6a7873556f2dd42565a85
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In Materials Chemistry
Citations in the corpus
- A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, methodology): “In such approaches, MD simulations are used to calculate the positions of atoms in the graphene lattice in response to external forces, at which point rigorous tight-binding calculations [228] are employed to calculate the electronic properties, including the local density of states (LDOS) and PMFs ”
- Colloquium: The transport properties of graphene: An introduction (2010, methodology): “We assume that the hopping along the armchair edge is modified relatively to its pristine value t as t → t + ∆t [a detailed study of how strain changes the value of the hopping was done using ab initio methods (Ribeiro et al., 2009)].”
- Tailoring the mechanical properties of 2D materials and heterostructures (2018, methodology): “Similar values of the Young’s modulus are obtained by various atomistic approaches such as ab initio calculations [70] and MD simulations [71, 72].”
- Strain effects in graphene and graphene nanoribbons: The underlying mechanism (2010, background): “However, similar to studies of the uniaxial case [26, 27, 30, 31, 41], this does not mean that a band gap is opened by strain.”